Omar Madany

A new generation of effective core potentials: Selected heavy 5d and 6p elements

We expand the correlation-consistent effective core potentials (ccECPs) library by developing semi-local pseudopotentials and matching basis sets by heavy-elements from $5d$ (Hf, Os, Hg) and $6p$ (Tl, Po, At, Rn) blocks. In order to accurately capture scalar relativistic effects, spin-orbit coupling, and electron-elect...